Running Job 1 of 1 h2_2.90.inp qchem h2_2.90.inp_13196.0 /mnt/beegfs/tmpdir/qchem13196/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.90.inp_13196.0 /mnt/beegfs/tmpdir/qchem13196/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Fri Jan 22 16:34:49 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem13196// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 4 NElect 2 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 2.90 $end $rem JOBTYPE = sp METHOD = BHHLYP BASIS = CC-PVQZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.4500000000 2 H 0.0000000000 0.0000000000 1.4500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.18247490 hartrees There are 2 alpha and 0 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVQZ There are 20 shells and 70 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 2.900000 A cutoff of 1.0D-12 yielded 202 shell pairs There are 2589 function pairs Smallest overlap matrix eigenvalue = 1.76E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000005 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 0.090382 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.1133615747 7.33e-04 2 -0.9705479497 8.05e-03 3 -0.9717472972 7.82e-03 4 -0.9934660663 1.98e-03 5 -0.9962515723 1.69e-05 6 -0.9962513607 3.14e-05 7 -0.9962522100 1.45e-06 8 -0.9962522113 7.74e-09 9 -0.9962522113 2.34e-09 10 -0.9962522113 1.33e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.40s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9962522113 Total energy in the final basis set = -0.9962522113 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.047190 0.004357 2 0 20 0.001563 0.000153 3 7 13 0.000031 0.000004 4 20 0 0.000001 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 4.7435 Total energy for state 1: -0.82193254 au : 0.0388 S( 1) --> S( 2) amplitude = 0.5237 alpha S( 1) --> V( 2) amplitude = -0.1680 alpha S( 2) --> S( 1) amplitude = 0.8116 alpha S( 2) --> V( 1) amplitude = 0.1904 alpha Excited state 2: excitation energy (eV) = 4.9160 Total energy for state 2: -0.81559368 au : 1.9616 S( 1) --> S( 1) amplitude = 0.7163 alpha S( 1) --> V( 1) amplitude = 0.1829 alpha S( 2) --> S( 2) amplitude = 0.6440 alpha S( 2) --> V( 2) amplitude = -0.1894 alpha Excited state 3: excitation energy (eV) = 9.3643 Total energy for state 3: -0.65212179 au : 0.1939 S( 1) --> S( 1) amplitude = -0.6792 alpha S( 2) --> S( 2) amplitude = 0.7276 alpha Excited state 4: excitation energy (eV) = 9.5727 Total energy for state 4: -0.64446040 au : 0.1867 S( 1) --> S( 2) amplitude = 0.8105 alpha S( 2) --> S( 1) amplitude = -0.5661 alpha Excited state 5: excitation energy (eV) = 14.6292 Total energy for state 5: -0.45864083 au : 0.9605 S( 1) --> S( 2) amplitude = -0.2482 alpha S( 1) --> V( 2) amplitude = -0.5719 alpha S( 2) --> V( 1) amplitude = 0.7639 alpha Excited state 6: excitation energy (eV) = 14.6381 Total energy for state 6: -0.45831145 au : 1.0294 S( 1) --> S( 1) amplitude = 0.1547 alpha S( 1) --> V( 1) amplitude = -0.6153 alpha S( 2) --> S( 2) amplitude = 0.2245 alpha S( 2) --> V( 2) amplitude = 0.7342 alpha Excited state 7: excitation energy (eV) = 17.7529 Total energy for state 7: -0.34384503 au : 0.8683 S( 1) --> V( 2) amplitude = -0.6039 alpha S( 1) --> V( 8) amplitude = -0.1620 alpha S( 2) --> V( 1) amplitude = -0.4560 alpha S( 2) --> V( 3) amplitude = 0.6324 alpha Excited state 8: excitation energy (eV) = 17.8794 Total energy for state 8: -0.33919547 au : 0.8290 S( 1) --> V( 1) amplitude = 0.7253 alpha S( 1) --> V( 3) amplitude = -0.2978 alpha S( 2) --> V( 2) amplitude = 0.6103 alpha Excited state 9: excitation energy (eV) = 18.3590 Total energy for state 9: -0.32157215 au : 0.9647 S( 1) --> V( 2) amplitude = 0.5141 alpha S( 2) --> V( 1) amplitude = 0.4002 alpha S( 2) --> V( 3) amplitude = 0.7426 alpha Excited state 10: excitation energy (eV) = 18.8017 Total energy for state 10: -0.30530229 au : 0.9989 S( 1) --> V( 1) amplitude = 0.2365 alpha S( 1) --> V( 3) amplitude = 0.9195 alpha S( 2) --> V( 2) amplitude = 0.2091 alpha S( 2) --> V( 8) amplitude = -0.2194 alpha Excited state 11: excitation energy (eV) = 19.0274 Total energy for state 11: -0.29700880 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5088 alpha S( 2) --> V( 4) amplitude = 0.8599 alpha Excited state 12: excitation energy (eV) = 19.0274 Total energy for state 12: -0.29700880 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5088 alpha S( 2) --> V( 5) amplitude = 0.8599 alpha Excited state 13: excitation energy (eV) = 19.2562 Total energy for state 13: -0.28859930 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7539 alpha S( 2) --> V( 6) amplitude = 0.6557 alpha Excited state 14: excitation energy (eV) = 19.2562 Total energy for state 14: -0.28859930 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7539 alpha S( 2) --> V( 7) amplitude = 0.6557 alpha Excited state 15: excitation energy (eV) = 22.8871 Total energy for state 15: -0.15516668 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6564 alpha S( 2) --> V( 6) amplitude = 0.7543 alpha Excited state 16: excitation energy (eV) = 22.8871 Total energy for state 16: -0.15516668 au : 1.0000 S( 1) --> V( 5) amplitude = -0.6564 alpha S( 2) --> V( 7) amplitude = 0.7543 alpha Excited state 17: excitation energy (eV) = 23.1301 Total energy for state 17: -0.14623485 au : 1.0000 S( 1) --> V( 6) amplitude = 0.8602 alpha S( 2) --> V( 4) amplitude = -0.5097 alpha Excited state 18: excitation energy (eV) = 23.1301 Total energy for state 18: -0.14623485 au : 1.0000 S( 1) --> V( 7) amplitude = 0.8602 alpha S( 2) --> V( 5) amplitude = -0.5097 alpha Excited state 19: excitation energy (eV) = 25.5528 Total energy for state 19: -0.05720446 au : 0.9979 S( 1) --> V( 3) amplitude = 0.2435 alpha S( 2) --> V( 8) amplitude = 0.9678 alpha Excited state 20: excitation energy (eV) = 26.2214 Total energy for state 20: -0.03263272 au : 0.9977 S( 1) --> V( 8) amplitude = 0.9766 alpha S( 2) --> V( 3) amplitude = 0.2043 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.98s System time 0.00s Wall time 1.26s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3978 -0.3710 -- Virtual -- 0.1953 0.2139 0.3260 0.3822 0.3822 0.4242 0.4242 0.5642 0.9914 1.0576 1.6620 1.6752 1.6752 1.7304 1.7304 1.7694 1.9295 1.9295 1.9327 1.9332 1.9334 1.9339 1.9351 1.9424 1.9424 2.1021 2.8603 2.9305 4.2432 4.2432 4.2901 4.2901 4.2974 4.3838 5.8655 5.8655 5.8655 5.8655 5.8656 5.8656 5.8656 5.8656 5.8656 5.8656 5.8656 5.8656 5.8674 5.8705 7.8755 7.8828 7.8828 7.8856 7.8859 7.8860 7.8863 7.8902 7.8902 7.9316 9.3109 9.3576 9.4470 9.4470 9.4687 9.4687 9.4843 9.5069 22.0529 22.3963 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 H -0.000000 1.000000 2 H 0.000000 1.000000 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0000 Y -0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -2.7447 XY -0.0000 YY -2.7447 XZ -0.0000 YZ -0.0000 ZZ -2.8708 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY -0.0000 XYY -0.0000 YYY -0.0000 XXZ 0.0000 XYZ -0.0000 YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -3.5577 XXXY -0.0000 XXYY -1.1859 XYYY -0.0000 YYYY -3.5577 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -7.0308 XYZZ -0.0000 YYZZ -7.0308 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -38.9676 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:522021FriJan2216:34:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.9\\\@ Total job time: 2.97s(wall), 2.48s(cpu) Fri Jan 22 16:34:52 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************